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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM

Demand response (DR) serves an important role in improving the efficiency and stability of power systems. In recent years, with advances in communication and smart device technologies, many aggregators have emerged to facilitate end customer participation in DR programs. These aggregators, equipped with customized optimal control algorithms, are capable of providing various grid services. Among them is load scheduling during DR events, namely following a load signal provided by the utility company while minimizing overall customer discomfort. However, as the number of aggregators keeps increasing, it becomes challenging for utility companies to conduct load scheduling for multiple aggregators and generate reference signals for each of them. This paper proposes an optimization framework using hierarchical alternating direction method of multipliers (H-ADMM) to optimally generate load following signals for multiple aggregators. Under this framework, utility and multiple aggregators work in a cooperative manner, aiming at minimizing an overall system cost from different levels of the power system hierarchy, while protecting user privacy. A case study has been conducted in a system with multiple aggregators, based on control of HVAC loads. Experimental results validate the effectiveness of the proposed algorithm.

ADMM↗
DOE OSTI2018

An Equivalent Time-Variant Storage Model to Harness EV Flexibility: Forecast and Aggregation

The demand for vehicle charging will necessitate large investments in power distribution, transmission, and generation. However, this demand is often also flexible in time, and can be actively managed to reduce the needed investments, and to better integrate renewable electricity. Harnessing this flexibility requires forecasting and controlling electric vehicle (EV) charging at thousands of stations. In this work, we address the problem of forecasting and management of the aggregate flexible demand from tens to thousands of EV supply equipment (EVSEs). First, it presents an equivalent time-variant storage model for flexible demand at an aggregation of EVSEs. The proposed model is generalizable to different markets, and also to different flexible loads. Model parameters representing multiple EVSEs can be easily aggregated by summation, and forecasted using autoregressive models. The forecastability of uncontrolled demand and storage parameters is evaluated using data from 1341 nonresidential EVSEs located in Northern California. The median coefficient of variation is as low as 24% for the forecast of uncontrolled demand at the highest aggregation and 10-15% for the storage parameters. The benefits of aggregation and forecastability are demonstrated using an energy arbitrage scenario. Purchasing energy day ahead is less expensive than in the real-time market, but relies on a uncertain forecast of charging availability. The results show that the forecastability significantly improves for larger aggregations. This helps the aggregator make a better forecast, and decreases the cost of charging in comparison to an uncontrolled case by 60% with respect to an oracle scenario.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM

Demand response (DR) serves an important role in improving the efficiency and stability of power systems. In recent years, with advances in communication and smart device technologies, many aggregators have emerged to facilitate end customer participation in DR programs. These aggregators, equipped with customized optimal control algorithms, are capable of providing various grid services. Among them is load scheduling during DR events, namely following a load signal provided by the utility company while minimizing overall customer discomfort. However, as the number of aggregators keeps increasing, it becomes challenging for utility companies to conduct load scheduling for multiple aggregators and generate reference signals for each of them. This paper proposes an optimization framework using hierarchical alternating direction method of multipliers (H-ADMM) to optimally generate load following signals for multiple aggregators. Under this framework, utility and multiple aggregators work in a cooperative manner, aiming at minimizing an overall system cost from different levels of the power system hierarchy, while protecting user privacy. A case study has been conducted in a system with multiple aggregators, based on control of HVAC loads. Experimental results validate the effectiveness of the proposed algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Cooperative Load Scheduling for Multiple Aggregators Using Hierarchical ADMM: Preprint

Demand response (DR) serves an important role in improving the efficiency and stability of power systems. In recent years, with advances in communication and smart device technologies, many aggregators have emerged to facilitate end customer participation in DR programs. These aggregators, equipped with customized optimal control algorithms, are capable of providing various grid services. Among them is load scheduling during DR events, namely following a load signal provided by the utility company while minimizing overall customer discomfort. However, as the number of aggregators keeps increasing, it becomes challenging for utility companies to conduct load scheduling for multiple aggregators and generate reference signals for each of them. This paper proposes an optimization framework using hierarchical alternating direction method of multipliers (H-ADMM) to optimally generate load following signals for multiple aggregators. Under this framework, utility and multiple aggregators work in a cooperative manner, aiming at minimizing an overall system cost from different levels of the power system hierarchy, while protecting user privacy. A case study has been conducted in a system with multiple aggregators, based on control of HVAC loads. Experimental results validate the effectiveness of the proposed algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Amino Acids as Additives against Amorphous Aggregation: In Vitro and In Silico Study on Human Lysozyme

The effect of 16 amino acids (AA) with various physicochemical properties was investigated on human lysozyme (HL) heat-induced amorphous aggregation. UV-Visible spectrophotometry was used to monitor the kinetics of aggregation in the absence and presence of AA, and transmission electron microscopy (TEM) images were taken from the aggregates. To conduct in silico experiments, Autodock vina was used for docking of AA into protein (via YASARA interface), and FTmap information was checked for an insight onto putative binding sites. Prediction of aggregation-prone regions of lysozyme was made by AGGRESCAN and Tango. Among all tested AA, phenylalanine had the best anti-aggregation effect, followed by lysine. In addition, based on in silico tests, Trp 109 and Val 110 of lysozyme are suggested to be of importance in the aggregation process of the enzyme. In conclusion, phenylalanine, arginine, and lysine were found to affect the nucleation phase of lysozyme aggregation and could be considered as suitable stabilizing structures for this enzyme.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Aggregation of ALS-linked FUS mutant sequesters RNA binding proteins and impairs RNA granules formation

Highlights: • Aggregation of ALS-linked FUS mutant sequesters ALS-associated RNA-binding proteins (FUS wt, hnRNP A1, and hnRNP A2). • Aggregation of ALS-linked FUS mutant sequesters SMN1 in the detergent-insoluble fraction. • Aggregation of ALS-linked FUS mutant reduced the number of speckles in the nucleus. • Overproduced ALS-linked FUS mutant reduced the number of processing-bodies (PBs). - Abstract: Protein aggregate/inclusion is one of hallmarks for neurodegenerative disorders including amyotrophic lateral sclerosis (ALS). FUS/TLS, one of causative genes for familial ALS, encodes a multifunctional DNA/RNA binding protein predominantly localized in the nucleus. C-terminal mutations in FUS/TLS cause the retention and the inclusion of FUS/TLS mutants in the cytoplasm. In the present study, we examined the effects of ALS-linked FUS mutants on ALS-associated RNA binding proteins and RNA granules. FUS C-terminal mutants were diffusely mislocalized in the cytoplasm as small granules in transiently transfected SH-SY5Y cells, whereas large aggregates were spontaneously formed in ∼10% of those cells. hnRNP A1, hnRNP A2, and SMN1 as well as FUS wild type were assembled into stress granules under stress conditions, and these were also recruited to FUS mutant-derived spontaneous aggregates in the cytoplasm. These aggregates stalled poly(A) mRNAs and sequestered SMN1 in the detergent insoluble fraction, which also reduced the number of nuclear oligo(dT)-positive foci (speckles) in FISH (fluorescence in situ hybridization) assay. In addition, the number of P-bodies was decreased in cells harboring cytoplasmic granules of FUS P525L. These findings raise the possibility that ALS-linked C-terminal FUS mutants could sequester a variety of RNA binding proteins and mRNAs in the cytoplasmic aggregates, which could disrupt various aspects of RNA equilibrium and biogenesis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Utilisation of steel furnace slag coarse aggregate in a low calcium fly ash geopolymer concrete

This paper evaluates the performance of steel furnace slag (SFS) coarse aggregate in blended slag and low calcium fly ash geopolymer concrete (GPC). The geopolymer binder is composed of 90% of low calcium fly ash and 10% of ground granulated blast furnace slag (GGBFS). Mechanical and physical properties, shrinkage, and detailed microstructure analysis were carried out. The results showed that geopolymer concrete with SFS aggregate offered higher compressive strength, surface resistivity and pulse velocity than that of GPC with traditional aggregate. The shrinkage results showed no expansion or swelling due to delayed calcium oxide (CaO) hydration after 320 days. No traditional porous interfacial transition zone (ITZ) was detected using scanning electron microscopy, indicating a better bond between SFS aggregate and geopolymer matrix. Energy dispersive spectroscopy results further revealed calcium (Ca) diffusion at the vicinity of ITZ. Raman spectroscopy results showed no new crystalline phase formed due to Ca diffusion. X-ray fluorescence result showed Mg diffusion from SFS aggregate towards geopolymer matrix. The incorporation of Ca and Mg into the geopolymer structure and better bond between SFS aggregate and geopolymer matrix are the most likely reasons for the higher compressive strength observed in GPC with SFS aggregate.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Amphiphile conformation impacts aggregate morphology and solution structure across multiple lengthscales

Although the self-assembly of amphiphiles is well-studied in aqueous solutions, much less is understood about the fundamental driving forces and structure property relationships in non-polar media. In recent work [Journal of Physical Chemistry B, 2020, 124, 10822.] the authors have studied a series of malonomide-based amphiphiles that are relevant to liquid-liquid extraction. That work demonstrated that aggregation is largely driven by local dipole-dipole interactions between molecules. Here, we build upon this observation to develop a more detailed understanding of how the balance of dipole-dipole interactions (controlled by conformation) and molecular architecture influences the morphology of the aggregates across lengthscales. Using constrained molecular dynamics about key degrees of freedom, we demonstrate that the conformation of N,N-dimethyl,N,N-dioctylhexylethoxy malonamide (DMDOHEMA) and N,N-dimethyl,N,N-dibutyltetradecyl malonamide (DMDBTDMA) has a significant impact upon self-association - where appropriate conformational sampling is essential. To quantify the aggregate morphology, several graph theoretic and persistent homology based properties are determined. The former examines the patterns of intermolecular interactions within clusters, while the latter examines the 3-dimensional spatial distribution. Based upon these analyses, we find that the morphology of aggregates, particularly at higher malonamide concentration, depends on a balance of dipole alignment and alkyl tail sterics. Dipole alignment encourages linear patterns of the intermolecular interactions within aggregates, while the alkyl tail steric interactions between the malonamide result in noticeably less linear aggregates for DMDOHEMA than DMDBTDMA. This is reflected in the spatial distribution, where more holes or voids exist between extractants within the DMDOHEMA that distribute within the solution in more of a "swiss cheese" arrangement as opposed to the more filamentous distribution of DMBDTDMA. This study links conformation and molecular structure to the morphology of amphiphile assemblies, and serves as a basis for ongoing study of multicomponent amphiphile solutions with polar and other solutes, and how these impact aggregation phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Exciton–exciton annihilation as a probe of interchain interactions in PPV–oligomer aggregates

One measure of exciton mobility in an aggregate is the efficiency of exciton–exciton annihilation (EEA). Both exciton mobilities and EEA are enhanced for aggregate morphologies in which the distances between chromophores and their relative orientations are favorable for Förster energy transfer. Here this principle is applied to gauge the strength of interchain interactions in aggregates of two substituted PPV oligomers of 7 (OPPV7) and 13 (OPPV13) phenylene rings. These are models of the semiconducting conjugated polymer MEH–PPV. The aggregates were formed by adding a poor solvent (methanol or water) to the oligomers dissolved in a good solvent. Aggregates formed from the longer-chain oligomer and/or by addition of the more polar solvent showed the largest contribution of EEA in their emission decay dynamics. This was found to correlate with the degree to which the steady-state emission spectrum of the monomer is altered by aggregation. Furthermore, the wavelength dependence of the EEA signal was also shown to be useful in differentiating emission features due to monomeric and aggregated chains when their spectra overlap significantly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

DNA-Templated Aggregates of Strongly Coupled Cyanine Dyes: Nonradiative Decay Governs Exciton Lifetimes

Molecular excitons are used in a variety of applications including light harvesting, optoelectronics, and nanoscale computing. Controlled aggregation via covalent attachment of dyes to DNA templates is a promising aggregate assembly technique that enables the design of extended dye networks. Yet, there are few studies of exciton dynamics in DNA-templated dye aggregates. Here we report time-resolved excited-state dynamics measurements of two cyanine-based dye aggregates, a J-like dimer and an H-like tetramer, formed through DNA-templating of covalently attached dyes. Time-resolved fluorescence and transient absorption indicate that nonradiative decay, in the form of internal conversion, dominates the aggregate ground state recovery dynamics, with singlet exciton lifetimes on the order of tens of picoseconds for the aggregates versus nanoseconds for the monomer. These results highlight the importance of circumventing nonradiative decay pathways in the future design of DNA-templated dye aggregates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Subtle Effects of Aliphatic Alcohol Structure on Water Extraction and Solute Aggregation in Biphasic Water/ n -Dodecane

Organic phase aggregation behavior of 1-octanol and its structural isomer, 2-ethylhexanol, in a biphasic n-dodecane water system is studied with a combination of physical measurement, small-angle X-ray scattering (SAXS), and atomistic molecular dynamic simulations. Physical properties of the organic phases are probed following their mixing and equilibration with immiscible water phases. Studies reveal that the interfacial tension decreases as a function of increasing alcohol concentration over the solubility range of the alcohol with no evidence for a critical aggregate concentration (cac). An uptake of water into the organic phases is quantified, as a function of alcohol content, by Karl Fischer titrations. The extraction of water into dodecane was further assessed as a function of alcohol concentration via the slope-analysis method sometimes employed in chemical separations. This provides a qualitative understanding of solute (water/alcohol) aggregation in the organic phase. The physical results are supported by analyses of SAXS data that reveals an emergence of aggregates in n-dodecane at elevated alcohol concentrations. The observed aggregate structure is dependent on the alcohol tail group geometry, consistent with surfactant packing parameter. The formation of these aggregates is discussed at a molecular level, where alcohol-alcohol and alcohol-water H-bonding interactions likely dominate the occurrence and morphology of the aggregates.

Knight, Andrew W.↗
DOE OSTI2013

Reaction Mechanism for Direct Propylene Epoxidation by Alumina-Supported Silver Aggregates. The Role of the Particle / Support Interface

Sub-nanometer Ag aggregates on alumina supports have been found to be active toward direct propylene epoxidation to propylene oxide by molecular oxygen at low temperatures, with a negligible amount of carbon dioxide formation (Science 328, p. 224, 2010). In this work, we computationally and experimentally investigate the origin of the high reactivity of the sub-nanometer Ag aggregates. Computationally, we study O 2 dissociation and propylene epoxidation on unsupported Ag 19 and Ag 20 clusters, as well as alumina-supported Ag 19 . The O 2 dissociation and propylene epoxidation apparent barriers at the interface between the Ag aggregate and the alumina support are calculated to be 0.2 and 0.2~0.4 eV, respectively. These barriers are somewhat lower than those on sites away from the interface. The mechanism at the interface is similar to what was previously found for the silver trimer on alumina and can account for the high activity observed for the direct oxidation of propylene on the Ag aggregates. The barriers for oxygen dissociation on these model systems both at the interface and on the surfaces are small compared to crystalline surfaces, indicating that availability of oxygen will not be a rate limiting step for the aggregates, as in the case of the crystalline surfaces. Experimentally, we investigate Ultrananocrystalline Diamond (UNCD)-supported silver aggregates under reactive conditions of propylene partial oxidation. The UNCD-supported Ag clusters are found to be not measurably active toward propylene oxidation, in contrast to the alumina supported Ag clusters. This suggests that the lack of metal-oxide interfacial sites of the Ag-UNCD catalyst, limits the epoxidation catalytic activity. This combined computational and experimental study shows the importance of the metal-oxide interface as well as the non-crystalline nature of the alumina-supported sub-nanometer Ag aggregate catalysts for propylene epoxidation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Solvatochromic Near Infrared Fluorophore Sensitive to the Full Amyloid Beta Aggregation Pathway

Alzheimer's disease has long been associated with the aggregation of amyloid beta peptides (Aβ42) into macroscale plaques, although specific neurodegenerative agents have not been definitively identified. Much evidence has pointed to the soluble nanoscale oligomers that form early in the Aβ42 aggregation pathway, but there is little understanding of these structures, their mechanisms of formation, or how they grow into plaques. Here, we show that a solvatochromic fluorophore with near-infrared (NIR) emission can track synthetic Aβ42 aggregation through environment-sensitive spectral shifts from the earliest time points through plaque formation. This azide-functionalized phosphine oxide azetidine rhodol (Phazr-N3) shows large polarity-dependent changes in fluorescence emission, with maxima shifting from 630 nm in toluene to 703 nm in aqueous buffer, and a maximum quantum yield of 62%. Upon induction of Aβ42 aggregation, we observe immediate solvatochromic changes in Phazr-N3 fluorescence, with multiple apparent phases over 12 h, and which culminate before the onset of any major fluorescence changes of conformation-specific aggregation fluorophore thioflavin T. Solution anisotropy measurements show a low micromolar affinity of Phazr-N3 for disordered, free Aβ42 in solution, and real-time measurements are consistent with rapid liquid-liquid phase separation and slow dehydration of the growing aggregate. Spectral imaging of synthetic plaques stained in the presence of live cells and lipid-binding protein albumin shows over 4000-fold Phazr-N3 fluorescence intensity above background under no-wash conditions, and over 100-fold intensity above coplated microglial cells or a large excess of albumin. This use of a solvatochromic probe with structure-independent binding to free Aβ42 offers real-time, minimally invasive insight into the full Aβ42 aggregation pathway.

Wang, Zeming↗
DOE OSTI2014

Dye Aggregation and Complex Formation Effects in 7-(Diethylamino)-coumarin-3-carboxylic Acid

7-(Diethylamino)-coumarin-3-carboxylic acid (1) has been used as a laser dye, fluorescent label, and biomedical inhibitor in many different applications. Although this dye is typically used in the solution phase, it is prone to molecular aggregation, resulting in many inconsistent optoelectronic properties being reported in the literature. In this paper, the UV—vis absorption and fluorescence spectra of 1 are investigated in three representative solvents: cyclohexane [nonpolar and non-hydrogen bonding (NHB)], ethanol (moderately polar and hydrogen-bond accepting/donating), and DMSO (strongly polar and hydrogen-bond accepting). These experimental results, in conjunction with (time-dependent) density functional theory (DFT/TDDFT) based quantum calculations, have led to the identification of the J-aggregates of 1, and rationalized its different aggregation characteristic in cyclohexane in contrast to that of another similar compound, coumarin 343. We show here that these aggregates are largely responsible for the anomalous optoelectronic properties of this compound. In addition, DFT calculations and 1H NMR spectroscopy measurements suggest that the intramolecular hydrogen bond in 1 could be "opened up" in hydrogen-bond accepting solvents, affording significant molecular conformational changes and complex formation effects. The comprehensive understanding of the molecular aggregation and complex formation mechanisms of 1 acquired through this work forms a foundation for the knowledge-based molecular design of organic dyes with tailored aggregation tendencies or anti-aggregation characteristics to cater for different opapplications.

Liu, Xiaogang↗
DOE OSTI2020

Distortions of the Rain Distribution With Warming, With and Without Self-Aggregation

We investigate how mesoscale circulations associated with convective aggregation can modulate the sensitivity of the hydrologic cycle to warming. We quantify changes in the full distribution of rain across radiative-convective equilibrium states in a cloud-resolving model. For a given Sea Surface Temperature (SST), the shift in mean rainfall between disorganized and organized states is associated with a shift in atmospheric radiative cooling, and is roughly analogous to the effect of a 4K SST increase. With rising temperatures, the increase in mean rain rate is insensitive to the presence of organization, while extremes can intensify faster in the aggregated state, leading to a faster amplification in the sporadic nature of rain. When convection aggregates, heavy rain is enhanced by 20%–30% and nonlinear behaviors are observed as a function of SST and strength of aggregation feedbacks. First, radiative- and surface-flux aggregation feedbacks have multiplicative effects on extremes, illustrating a non-trivial sensitivity to the degree of organization. Second, alternating Clausius-Clapeyron and super-Clausius-Clapeyron regimes in extreme rainfall are found as a function of SST, corresponding to varying thermodynamic and dynamic contributions, and a large sensitivity to precipitation efficiency variations in some SST ranges. The potential for mesoscale circulations in amplifying the hydrologic cycle is established. However, these nonlinear distortions question the quantitative relevance of idealized self-aggregation. This calls for a deeper investigation of relationships which capture the coupling between global energetics, aggregation feedbacks and local convection, and for systematic tests of their sensitivity to domain configurations, surface boundary conditions, microphysics, and turbulence schemes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering

The porosity of clay aggregates is an important property governing chemical reactions and fluid flow in low-permeability geologic formations and clay-based engineered barrier systems. Pore spaces in clays include interlayer and interparticle pores. Under compaction and dewatering, the size and geometry of such pore spaces may vary significantly (sub-nanometer to microns) depending on ambient physical and chemical conditions. Here we report a molecular dynamics simulation method to construct a complex and realistic clay-like nanoparticle aggregate with interparticle pores and grain boundaries. The model structure is then used to investigate the effect of dewatering and water content on micro-porosity of the aggregates. The results suggest that slow dewatering would create more compact aggregates compared to fast dewatering. Furthermore, the amount of water present in the aggregates strongly affects the particle-particle interactions and hence the aggregate structure. Detailed analyses of particle-particle and water-particle interactions provide a molecular-scale view of porosity and texture development of the aggregates. The simulation method developed here may also aid in modeling the synthesis of nanostructured materials through self-assembly of nanoparticles.

58 GEOSCIENCES↗
DOE OSTI2015

Dependence of aggregation behavior on concentration in triblock copolymer solutions: The effect of chain architecture

Using the self-consistent field lattice technique, the effects of concentration and hydrophobic middle block length (where the chain length remains constant) on aggregation behavior are studied in amphiphilic symmetric triblock copolymer solutions. The heat capacity peak for the unimer-micelle transition and the distribution peaks for the different degrees of aggregation for micelles and small aggregates (submicelles) are calculated. Analysis of the conducted computer simulations shows that the transition broadness dependence on concentration is determined by the hydrophobic middle block length, and this dependence is distinctly different when the length of the hydrophobic middle block changes. Different size for small aggregates simultaneously appear in the transition region. As temperature decreases, the number of different size small aggregates for the large hydrophobic middle block length first ascends and then descends in aggregation degree order. These results indicate that any transition broadness change with concentration is related to the mechanism of fragmentation and fusion. These results are helpful for interpreting the aggregation process of amphiphilic copolymers at equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Hydrodynamic effects on β-amyloid (16-22) peptide aggregation

Computer simulations based on simplified representations are routinely used to explore the early steps of amyloid aggregation. However, when protein models with implicit solvent are employed, these simulations miss the effect of solvent induced correlations on the aggregation kinetics and lifetimes of metastable states. In this work, we apply the multi-scale Lattice Boltzmann Molecular Dynamics technique (LBMD) to investigate the initial aggregation phases of the amyloid Aβ{sub 16−22} peptide. LBMD includes naturally hydrodynamic interactions (HIs) via a kinetic on-lattice representation of the fluid kinetics. The peptides are represented by the flexible OPEP coarse-grained force field. First, we have tuned the essential parameters that control the coupling between the molecular and fluid evolutions in order to reproduce the experimental diffusivity of elementary species. The method is then deployed to investigate the effect of HIs on the aggregation of 100 and 1000 Aβ{sub 16−22} peptides. We show that HIs clearly impact the aggregation process and the fluctuations of the oligomer sizes by favouring the fusion and exchange dynamics of oligomers between aggregates. HIs also guide the growth of the leading largest cluster. For the 100 Aβ{sub 16−22} peptide system, the simulation of ∼300 ns allowed us to observe the transition from ellipsoidal assemblies to an elongated and slightly twisted aggregate involving almost the totality of the peptides. For the 1000 Aβ{sub 16−22} peptides, a system of unprecedented size at quasi-atomistic resolution, we were able to explore a branched disordered fibril-like structure that has never been described by other computer simulations, but has been observed experimentally.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗